E. Thulstrup, J. Spanget-Larsen, J. Waluk
Dec 1, 1994
Citations
0
Influential Citations
7
Citations
Journal
Theoretica chimica acta
Abstract
SummaryStudies of the electronic structure and spectrum of dibenzo [g,p]chrysene, carried out in 1965 and 1985, were not fully conclusive. They are repeated here by means of improved linear dichroism spectroscopy, quantum mechanical calculations of the spectra, and structural studies. Based on the new evidence, especially the observed transition moment directions, it is concluded that the molecule is nonplanar with D2 symmetry. The experimentally determined transition moment directions also allow a complete assignment of all significant transitions in the region 25 000 to 45 000 cm−1. All three possible (perpendicular) transition moment directions are represented among the observed electronic transitions.